N-[(1-phenylcyclopentyl)methyl]-6-[3-(1H-pyrazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 499616
• Molecular Formular: C30H34N4O2
• Molecular Mass: 482.61656
• Monoisotopic Mass: 482.26817635
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(C(=O)c1cc(n3nccc3)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cccc(c1)n1cccn1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C30H34N4O2/c35-27(31-22-30(12-4-5-13-30)24-9-2-1-3-10-24)26-21-29(26)14-18-33(19-15-29)28(36)23-8-6-11-25(20-23)34-17-7-16-32-34/h1-3,6-11,16-17,20,26H,4-5,12-15,18-19,21-22H2,(H,31,35)
• InChIKey: MKPSBNIEVCCYGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-phenylcyclopentyl)methyl]-6-[3-(1H-pyrazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[(1-phenylcyclopentyl)methyl]-6-[3-(pyrazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[(1-phenylcyclopentyl)methyl]-6-[3-(1H-pyrazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.736499
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1517024
• LogD (pH = 7.4): 4.1517596
• Log P: 4.1517606
• Molar Refractivity: 141.2509 cm^3
• Polarizability: 54.642452 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.89
• LOG S: -7.46
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6